(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C16H14N2O2S — CID 75535550

IUPAC(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C(=O)/C=C/c3scnc3C)c2c1
InChIInChI=1S/C16H14N2O2S/c1-10-16(21-9-18-10)6-5-15(19)13-8-17-14-4-3-11(20-2)7-12(13)14/h3-9,17H,1-2H3/b6-5+
InChIKeyZYENOVPRVVGURO-AATRIKPKSA-N
MW298.37 g/mol
LogP3.84
Rot. Bonds4

About (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 75535550) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID75535550
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc2[nH]cc(C(=O)/C=C/c3scnc3C)c2c1
InChIInChI=1S/C16H14N2O2S/c1-10-16(21-9-18-10)6-5-15(19)13-8-17-14-4-3-11(20-2)7-12(13)14/h3-9,17H,1-2H3/b6-5+
InChIKeyZYENOVPRVVGURO-AATRIKPKSA-N
XLogP3.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 75535550) is (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is COc1ccc2[nH]cc(C(=O)/C=C/c3scnc3C)c2c1.
What is the InChIKey of (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is ZYENOVPRVVGURO-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-16(21-9-18-10)6-5-15(19)13-8-17-14-4-3-11(20-2)7-12(13)14/h3-9,17H,1-2H3/b6-5+.
What are the key properties of (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 298.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-1H-indol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 75535550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).